Mrv2104 09302317372D          

 11 13  0  0  0  0            999 V2000
   10.0598   -7.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598   -7.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453   -6.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453   -8.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309   -7.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309   -7.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553   -7.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562   -7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3095   -8.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553   -5.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496   -6.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003066

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12OC1CC1CC2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
NQFUSWIGRKFAHK-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.934336754898673e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.87813750836321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <JCHEM_LOGP>
1.9788336679999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226627812474885

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
43.4058

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,7,7-trimethyl-3-oxatricyclo[4.1.1.0^{2,4}]octane

> <JCHEM_VEBER_RULE>
1

$$$$